8-chloro-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C26H23ClF6N6O2 — CID 137485393

IUPAC8-chloro-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESFC(F)(F)Oc1cccnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C3(C(F)(F)F)COC3)C4)C2)C1
InChIInChI=1S/C26H23ClF6N6O2/c27-17-3-4-18-15(6-17)9-38(24(13-40-14-24)25(28,29)30)10-20-35-36-21(39(18)20)16-7-23(8-16)11-37(12-23)22-19(2-1-5-34-22)41-26(31,32)33/h1-6,16H,7-14H2
InChIKeyVXCXXQUGIFLQKS-UHFFFAOYSA-N
MW600.95 g/mol
LogP5.25
Rot. Bonds4

About 8-chloro-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

8-chloro-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 137485393) has the molecular formula C26H23ClF6N6O2 and a molecular weight of 600.95 g/mol. Its IUPAC name is 8-chloro-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name8-chloro-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID137485393
Molecular FormulaC26H23ClF6N6O2
Molecular Weight600.95 g/mol
Exact Mass600.15
IUPAC Name8-chloro-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESFC(F)(F)Oc1cccnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C3(C(F)(F)F)COC3)C4)C2)C1
InChIInChI=1S/C26H23ClF6N6O2/c27-17-3-4-18-15(6-17)9-38(24(13-40-14-24)25(28,29)30)10-20-35-36-21(39(18)20)16-7-23(8-16)11-37(12-23)22-19(2-1-5-34-22)41-26(31,32)33/h1-6,16H,7-14H2
InChIKeyVXCXXQUGIFLQKS-UHFFFAOYSA-N
XLogP5.25
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.95
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of 8-chloro-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 137485393) is 8-chloro-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for 8-chloro-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for 8-chloro-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is FC(F)(F)Oc1cccnc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C3(C(F)(F)F)COC3)C4)C2)C1.
What is the InChIKey of 8-chloro-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is VXCXXQUGIFLQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF6N6O2/c27-17-3-4-18-15(6-17)9-38(24(13-40-14-24)25(28,29)30)10-20-35-36-21(39(18)20)16-7-23(8-16)11-37(12-23)22-19(2-1-5-34-22)41-26(31,32)33/h1-6,16H,7-14H2.
What are the key properties of 8-chloro-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
8-chloro-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 600.95 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[2-[3-(trifluoromethoxy)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-5-[3-(trifluoromethyl)oxetan-3-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 137485393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).